[(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate

C16H28O3 — CID 10611986

IUPAC[(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate
SMILESC=CC(O)CC/C=C/CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C16H28O3/c1-5-14(17)12-10-8-6-7-9-11-13-19-15(18)16(2,3)4/h5-6,8,14,17H,1,7,9-13H2,2-4H3/b8-6+
InChIKeyLFDQCKSKMQOMHF-SOFGYWHQSA-N
MW268.40 g/mol
LogP3.63
Rot. Bonds9

About [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate

[(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate (PubChem CID 10611986) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate
PubChem CID10611986
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate
SMILESC=CC(O)CC/C=C/CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C16H28O3/c1-5-14(17)12-10-8-6-7-9-11-13-19-15(18)16(2,3)4/h5-6,8,14,17H,1,7,9-13H2,2-4H3/b8-6+
InChIKeyLFDQCKSKMQOMHF-SOFGYWHQSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate (CID 10611986) is [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate is C=CC(O)CC/C=C/CCCCOC(=O)C(C)(C)C.
What is the InChIKey of [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate?
The InChIKey is LFDQCKSKMQOMHF-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-14(17)12-10-8-6-7-9-11-13-19-15(18)16(2,3)4/h5-6,8,14,17H,1,7,9-13H2,2-4H3/b8-6+.
What are the key properties of [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate?
[(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate has a molecular weight of 268.40 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-9-hydroxyundeca-5,10-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10611986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).